REMARK Name = BDB062698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.865 -0.282 -1.918 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.922 -1.227 -1.523 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.024 -2.427 -1.764 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.269 -0.727 -0.770 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.135 -1.666 -0.195 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.277 -1.253 0.499 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.542 0.121 0.595 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.690 1.085 0.021 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.532 0.652 -0.660 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.404 1.618 -1.344 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.821 1.062 -1.360 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.056 2.508 0.140 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -1.523 3.335 1.157 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -1.908 4.677 1.230 0.00 0.00 +0.084 A ATOM 15 C LIG 1 -2.816 5.188 0.308 0.00 0.00 +0.127 A ATOM 16 F LIG 1 -3.176 6.476 0.388 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -3.355 4.392 -0.693 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -2.976 3.054 -0.776 0.00 0.00 +0.015 A BRANCH 13 19 ATOM 19 O LIG 1 -0.630 2.738 2.013 0.00 0.00 -0.494 OA ATOM 20 C LIG 1 -0.132 3.517 3.092 0.00 0.00 +0.277 C ENDBRANCH 13 19 ENDBRANCH 8 12 BRANCH 1 21 ATOM 21 C LIG 1 3.112 -0.735 -2.525 0.00 0.00 +0.143 C BRANCH 21 26 ATOM 22 C LIG 1 6.241 -0.079 -0.435 0.00 0.00 +0.124 A ATOM 23 C LIG 1 6.255 -1.205 0.387 0.00 0.00 +0.091 A ATOM 24 C LIG 1 5.262 -2.185 0.272 0.00 0.00 +0.124 A ATOM 25 C LIG 1 4.252 -2.034 -0.678 0.00 0.00 +0.051 A ATOM 26 C LIG 1 4.223 -0.908 -1.515 0.00 0.00 -0.023 A ATOM 27 C LIG 1 5.224 0.064 -1.381 0.00 0.00 +0.051 A BRANCH 22 29 ATOM 28 C LIG 1 8.221 0.831 0.512 0.00 0.00 +0.277 C ATOM 29 O LIG 1 7.149 0.945 -0.415 0.00 0.00 -0.495 OA ENDBRANCH 22 29 BRANCH 24 30 ATOM 30 O LIG 1 5.393 -3.234 1.142 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 4.400 -4.251 1.073 0.00 0.00 +0.277 C ENDBRANCH 24 30 ENDBRANCH 21 26 ENDBRANCH 1 21 BRANCH 6 32 ATOM 32 C LIG 1 -3.215 -2.267 1.114 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 N LIG 1 -4.481 -2.309 0.415 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -5.663 -1.674 0.818 0.00 0.00 +0.204 A ATOM 35 N LIG 1 -5.908 -0.973 1.867 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 -5.077 -0.922 2.453 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 -6.571 -1.959 -0.206 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -7.898 -1.400 -0.260 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -5.948 -2.691 -1.203 0.00 0.00 +0.106 A ATOM 40 C LIG 1 -4.682 -2.911 -0.826 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8